Compound Detail

CHEMBL5269880

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Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@]3(CCNC3)O2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5269880
Phase	Preclinical
Structure Type	MOL
InChI Key	DPCFEVGOVZPFDN-FPOVZHCZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

2.89

ALogP

HBA

HBD

36.9

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 1 meas. best 7.42

IC50 1 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.42	7.42	38.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.32	5.32	4800.0	1

Parameter	Value	Units	Species
CL	68.2	mL.min-1.g-1	Mus musculus
CL	14.7	mL.min-1.g-1	Homo sapiens
CL	49.83	mL.min-1.kg-1	Mus musculus
F	74.0	%	Mus musculus
Fu	0.041	-	Mus musculus
T1/2	2.0	hr	Mus musculus
T1/2	2.0	hr	Homo sapiens
T1/2	11.9	hr	Mus musculus
T1/2	15.6	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	38.0	nM	7.42	Induction of progranulin secretion in mouse BV-2 cells	36368496
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4800.0	nM	5.32	Inhibition of human ERG	36368496

PubMed	DOI	Target Context	# Activities
36368496	10.1016/j.bmcl.2022.129048	ADMET	12
36368496	10.1016/j.bmcl.2022.129048	Unchecked	1
36368496	10.1016/j.bmcl.2022.129048	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine